methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate

C13H22N2O3 — CID 143058195

IUPACmethyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate
SMILESCCN(CC)C(=O)CN/C=C\C=C(/C)C(=O)OC
InChIInChI=1S/C13H22N2O3/c1-5-15(6-2)12(16)10-14-9-7-8-11(3)13(17)18-4/h7-9,14H,5-6,10H2,1-4H3/b9-7-,11-8+
InChIKeyWAEHYGCPIWTCJP-BYSFRFKNSA-N
MW254.33 g/mol
LogP1.08
Rot. Bonds7

About methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate

methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate (PubChem CID 143058195) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate
PubChem CID143058195
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate
SMILESCCN(CC)C(=O)CN/C=C\C=C(/C)C(=O)OC
InChIInChI=1S/C13H22N2O3/c1-5-15(6-2)12(16)10-14-9-7-8-11(3)13(17)18-4/h7-9,14H,5-6,10H2,1-4H3/b9-7-,11-8+
InChIKeyWAEHYGCPIWTCJP-BYSFRFKNSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(diethylamino)-2-oxoethyl]amino]-N,N-diethylacetamide
CID 56638226
methyl (2E,4E)-2-methyl-6-oxohexa-2,4-dienoate
CID 11051871
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
(E)-5-(diethylamino)-3-methoxycarbonyl-2-methyl-5-oxopent-2-enoic acid
CID 90117475
methyl 2,5-dimethyl-6-methylideneocta-2,4-dienoate
CID 123196438
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
ethane;methyl (2E,4Z)-5-formyloxy-2-methylpenta-2,4-dienoate
CID 142523941
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
methyl 2-(diethylamino)prop-2-enoate
CID 14744312
N-[2-(diethylamino)-2-oxoethyl]-3-oxobutanamide
CID 112704350
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate (CID 143058195) is methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate is CCN(CC)C(=O)CN/C=C\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate?
The InChIKey is WAEHYGCPIWTCJP-BYSFRFKNSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-15(6-2)12(16)10-14-9-7-8-11(3)13(17)18-4/h7-9,14H,5-6,10H2,1-4H3/b9-7-,11-8+.
What are the key properties of methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate?
methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate has a molecular weight of 254.33 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-5-[[2-(diethylamino)-2-oxoethyl]amino]-2-methylpenta-2,4-dienoate is sourced from PubChem (CID 143058195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).